3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole

C31H22BrCl2N3O2S — CID 66987157

IUPAC3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(-c4ccccc4)nc(Br)n3Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H22BrCl2N3O2S/c1-20-7-14-25(15-8-20)40(38,39)37-19-27(26-16-13-24(34)17-28(26)37)30-29(22-5-3-2-4-6-22)35-31(32)36(30)18-21-9-11-23(33)12-10-21/h2-17,19H,18H2,1H3
InChIKeyRFVXJFUDAAHPJF-UHFFFAOYSA-N
MW651.41 g/mol
LogP8.83
Rot. Bonds6

About 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole

3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole (PubChem CID 66987157) has the molecular formula C31H22BrCl2N3O2S and a molecular weight of 651.41 g/mol. Its IUPAC name is 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
PubChem CID66987157
Molecular FormulaC31H22BrCl2N3O2S
Molecular Weight651.41 g/mol
Exact Mass649.00
IUPAC Name3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(-c4ccccc4)nc(Br)n3Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H22BrCl2N3O2S/c1-20-7-14-25(15-8-20)40(38,39)37-19-27(26-16-13-24(34)17-28(26)37)30-29(22-5-3-2-4-6-22)35-31(32)36(30)18-21-9-11-23(33)12-10-21/h2-17,19H,18H2,1H3
InChIKeyRFVXJFUDAAHPJF-UHFFFAOYSA-N
XLogP8.83
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.41
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[2-[[3-[(4-chlorophenyl)methyl]-4-ethylpiperazin-1-yl]methyl]-4-phenyl-1H-imidazol-5-yl]-1-(4-methylphenyl)sulfonylindole
CID 66987597
6-chloro-1-(4-methylphenyl)sulfonylindole-3-sulfonyl chloride
CID 71305311
3-(4-chlorophenyl)-2-(4-methylphenyl)benzo[g]quinoxaline-5,10-dione
CID 138484311
2-[6-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691484
6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196403
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
1-(benzenesulfonyl)-6-chloro-3-(3-methylsulfonylpropyl)indole
CID 141426905
4-[2-[2-(4-chlorophenyl)-4,5-diphenylimidazol-1-yl]ethyl]benzenesulfonamide
CID 171716810
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
CID 156565776
[3-[1-[(4-chlorophenyl)methyl]-5-[6,6-dichloro-1-(4-methylphenyl)sulfonyl-2H-indol-3-yl]-4-phenylimidazol-2-yl]pyrrol-1-yl]-tri(propan-2-yl)silane
CID 66987416
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole (CID 66987157) is 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(-c3c(-c4ccccc4)nc(Br)n3Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole?
The InChIKey is RFVXJFUDAAHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrCl2N3O2S/c1-20-7-14-25(15-8-20)40(38,39)37-19-27(26-16-13-24(34)17-28(26)37)30-29(22-5-3-2-4-6-22)35-31(32)36(30)18-21-9-11-23(33)12-10-21/h2-17,19H,18H2,1H3.
What are the key properties of 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole?
3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole has a molecular weight of 651.41 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 66987157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).